Structure of PDB 4ztc Chain A Binding Site BS01

Receptor Information
>4ztc Chain A (length=385) Species: 197 (Campylobacter jejuni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRFFLSPPHMGGNELKYIEEVFKSNYIAPLGEFVNRFEQSVKDYSKSENA
LALNSATAALHLALRVAGVKQDDIVLASSFTFIASVAPICYLKAKPVFID
CDETYNIDVDLLKLAIKECEKKPKALILTHLYGNAAKMDEIVEICKENDI
VLIEDAAEALGSFYKNKALGTFGEFGVYSYNGNAIITTSGGGMLIGKNKE
KIEKARFYSTQARENCLHYEHLDYGYNYRLSNVLGAIGVAQMEVLEQRVL
KKREIYEWYKEFLGEYFSFLDELENSRSNRWLSTALINFDKNELNSCQKD
INISQKNITLHPKISKLIEDLKNKQIETRPLWKTMHAQEVFKGAKAYLNG
NSELFFQKGICLPSGTAMSKDDVYEISKLILKSIK
Ligand information
Ligand ID4RA
InChIInChI=1S/C25H36N5O20P3/c1-10-19(33)14(13(6-26-10)8-45-51(38,39)40)7-27-17-11(2)47-24(18(21(17)35)28-12(3)31)49-53(43,44)50-52(41,42)46-9-15-20(34)22(36)23(48-15)30-5-4-16(32)29-25(30)37/h4-7,11,15,17-18,20-24,33-36H,8-9H2,1-3H3,(H,28,31)(H,41,42)(H,43,44)(H,29,32,37)(H2,38,39,40)/b27-7+/t11-,15-,17-,18-,20-,21+,22-,23-,24-/m1/s1
InChIKeyBKHPSAUTHKIVAK-OTBUILFPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](NC(C)=O)[CH](O)[CH]1N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O
OpenEye OEToolkits 1.9.2Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2C(OC(C(C2O)NC(=O)C)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)C)O
CACTVS 3.385C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O
OpenEye OEToolkits 1.9.2Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NC(=O)C)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)C)O
ACDLabs 12.01O=C1N(C=CC(N1)=O)C2OC(C(C2O)O)COP(O)(=O)OP(O)(=O)OC3C(NC(C)=O)C(O)C(C(O3)C)\N=C\c4c(O)c(C)ncc4COP(O)(O)=O
FormulaC25 H36 N5 O20 P3
Name[(2R,3R,4R,5S,6R)-3-acetamido-6-methyl-5-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-4-oxidanyl-oxan-2-yl] [[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
ChEMBL
DrugBank
ZINCZINC000263620272
PDB chain4ztc Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ztc Structure of the external aldimine form of PglE, an aminotransferase required for N,N'-diacetylbacillosamine biosynthesis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F4 P8 A56 T57 F82 A84 D155 A157 E158 S179 N181 G182 N183 R329
Binding residue
(residue number reindexed from 1)		F4 P8 A56 T57 F82 A84 D155 A157 E158 S179 N181 G182 N183 R329
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) F82 D155 E158 N181 A184 Y219 R229
Catalytic site (residue number reindexed from 1) F82 D155 E158 N181 A184 Y219 R229
Enzyme Commision number 2.6.1.34: UDP-N-acetylbacillosamine transaminase.
Gene Ontology
Molecular Function
GO:0008483 transaminase activity
GO:0030170 pyridoxal phosphate binding
GO:0047302 UDP-2-acetamido-4-amino-2,4,6-trideoxyglucose transaminase activity
Biological Process
GO:0000271 polysaccharide biosynthetic process
GO:0006486 protein glycosylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4ztc, PDBe:4ztc, PDBj:4ztc
PDBsum4ztc
PubMed26178292
UniProtQ0P9D3|PGLE_CAMJE UDP-N-acetylbacillosamine transaminase (Gene Name=pglE)

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